#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203731
loop_
_publ_author_name
'McMurtrie, John'
'Dance, Ian'
_publ_section_title
;
 Engineering grids of metal complexes: development of the 2D M(terpy)2
 embrace motif in crystals
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              216
_journal_paper_doi               10.1039/b500289c
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C30 H22 N6 Ni, C3 H7 N O, 2(F6 P)'
_chemical_formula_sum            'C33 H29 F12 N7 Ni O P2'
_chemical_formula_weight         888.28
_chemical_name_common            '[Ni(terpy)2](PF6)2.DMF'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8680(10)
_cell_length_b                   9.1230(10)
_cell_length_c                   45.055(5)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.933
_cell_measurement_theta_min      2.410
_cell_volume                     3634.3(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            26371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         498
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+7.4179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                7983
_reflns_number_total             8629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500289c.txt
_cod_data_source_block           jcm28_crystal3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7203731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2738(3) 0.4899(3) 0.83768(7) 0.0287(6) Uani 1 1 d . . .
H1 H 0.2322 0.4582 0.8187 0.034 Uiso 1 1 calc R . .
C2 C 0.3353(4) 0.6299(4) 0.84047(8) 0.0370(7) Uani 1 1 d . . .
H2 H 0.3361 0.6927 0.8237 0.044 Uiso 1 1 calc R . .
C3 C 0.3950(4) 0.6760(3) 0.86805(9) 0.0408(8) Uani 1 1 d . . .
H3 H 0.4387 0.7708 0.8704 0.049 Uiso 1 1 calc R . .
C4 C 0.3908(3) 0.5836(3) 0.89218(8) 0.0346(7) Uani 1 1 d . . .
H4 H 0.4300 0.6143 0.9114 0.042 Uiso 1 1 calc R . .
C5 C 0.3282(3) 0.4447(3) 0.88792(7) 0.0264(6) Uani 1 1 d . . .
C6 C 0.3175(3) 0.3377(3) 0.91250(7) 0.0277(6) Uani 1 1 d . . .
C7 C 0.3761(4) 0.3561(4) 0.94183(7) 0.0381(7) Uani 1 1 d . . .
H7 H 0.4280 0.4434 0.9479 0.046 Uiso 1 1 calc R . .
C8 C 0.3567(4) 0.2436(4) 0.96189(7) 0.0440(8) Uani 1 1 d . . .
H8 H 0.3957 0.2538 0.9820 0.053 Uiso 1 1 calc R . .
C9 C 0.2811(4) 0.1168(4) 0.95281(7) 0.0364(7) Uani 1 1 d . . .
H9 H 0.2668 0.0399 0.9665 0.044 Uiso 1 1 calc R . .
C10 C 0.2265(3) 0.1048(3) 0.92317(6) 0.0273(6) Uani 1 1 d . . .
C11 C 0.1481(3) -0.0247(3) 0.90919(6) 0.0252(5) Uani 1 1 d . . .
C12 C 0.1086(4) -0.1480(4) 0.92506(7) 0.0339(7) Uani 1 1 d . . .
H12 H 0.1303 -0.1524 0.9460 0.041 Uiso 1 1 calc R . .
C13 C 0.0373(4) -0.2645(4) 0.90998(8) 0.0366(7) Uani 1 1 d . . .
H13 H 0.0100 -0.3499 0.9204 0.044 Uiso 1 1 calc R . .
C14 C 0.0068(3) -0.2541(3) 0.87962(7) 0.0326(6) Uani 1 1 d . . .
H14 H -0.0417 -0.3323 0.8687 0.039 Uiso 1 1 calc R . .
C15 C 0.0481(3) -0.1277(3) 0.86515(6) 0.0267(5) Uani 1 1 d . . .
H15 H 0.0263 -0.1210 0.8442 0.032 Uiso 1 1 calc R . .
C16 C -0.1139(4) 0.3310(4) 0.87573(9) 0.0389(7) Uani 1 1 d . . .
H16 H -0.0717 0.3326 0.8958 0.047 Uiso 1 1 calc R . .
C17 C -0.2540(4) 0.3957(4) 0.86891(11) 0.0540(11) Uani 1 1 d . . .
H17 H -0.3066 0.4418 0.8840 0.065 Uiso 1 1 calc R . .
C18 C -0.3148(4) 0.3917(5) 0.84003(12) 0.0604(12) Uani 1 1 d . . .
H18 H -0.4104 0.4356 0.8349 0.072 Uiso 1 1 calc R . .
C19 C -0.2377(4) 0.3239(4) 0.81814(10) 0.0496(10) Uani 1 1 d . . .
H19 H -0.2799 0.3195 0.7981 0.059 Uiso 1 1 calc R . .
C20 C -0.0959(3) 0.2622(3) 0.82640(7) 0.0326(7) Uani 1 1 d . . .
C21 C 0.0013(4) 0.1929(3) 0.80518(7) 0.0322(6) Uani 1 1 d . . .
C22 C -0.0358(5) 0.1723(4) 0.77483(8) 0.0471(9) Uani 1 1 d . . .
H22 H -0.1310 0.2027 0.7658 0.057 Uiso 1 1 calc R . .
C23 C 0.0699(5) 0.1065(5) 0.75835(8) 0.0552(11) Uani 1 1 d . . .
H23 H 0.0462 0.0897 0.7377 0.066 Uiso 1 1 calc R . .
C24 C 0.2106(5) 0.0639(4) 0.77130(7) 0.0451(9) Uani 1 1 d . . .
H24 H 0.2835 0.0195 0.7598 0.054 Uiso 1 1 calc R . .
C25 C 0.2412(4) 0.0883(3) 0.80151(6) 0.0301(6) Uani 1 1 d . . .
C26 C 0.3848(3) 0.0523(3) 0.81923(6) 0.0282(6) Uani 1 1 d . . .
C27 C 0.5070(4) -0.0163(4) 0.80750(8) 0.0401(8) Uani 1 1 d . . .
H27 H 0.5025 -0.0432 0.7871 0.048 Uiso 1 1 calc R . .
C28 C 0.6362(4) -0.0450(4) 0.82623(9) 0.0457(9) Uani 1 1 d . . .
H28 H 0.7209 -0.0915 0.8186 0.055 Uiso 1 1 calc R . .
C29 C 0.6408(4) -0.0056(4) 0.85588(8) 0.0381(7) Uani 1 1 d . . .
H29 H 0.7277 -0.0249 0.8690 0.046 Uiso 1 1 calc R . .
C30 C 0.5146(3) 0.0631(3) 0.86599(7) 0.0277(6) Uani 1 1 d . . .
H30 H 0.5173 0.0917 0.8863 0.033 Uiso 1 1 calc R . .
C31 C 0.8971(5) -0.5617(5) 0.96204(9) 0.0529(10) Uani 1 1 d . . .
H31 H 0.8578 -0.4650 0.9626 0.064 Uiso 1 1 calc R . .
C32 C 0.9055(5) -0.8068(4) 0.98209(9) 0.0528(10) Uani 1 1 d . . .
H32A H 0.8578 -0.8624 0.9975 0.079 Uiso 1 1 calc R . .
H32B H 1.0153 -0.8051 0.9867 0.079 Uiso 1 1 calc R . .
H32C H 0.8823 -0.8536 0.9627 0.079 Uiso 1 1 calc R . .
C33 C 0.7441(6) -0.6158(7) 1.00301(11) 0.0797(17) Uani 1 1 d . . .
H33A H 0.7215 -0.7012 1.0151 0.120 Uiso 1 1 calc R . .
H33B H 0.6503 -0.5786 0.9928 0.120 Uiso 1 1 calc R . .
H33C H 0.7904 -0.5391 1.0159 0.120 Uiso 1 1 calc R . .
N1 N 0.2713(2) 0.3985(3) 0.86083(5) 0.0239(5) Uani 1 1 d . . .
N2 N 0.2448(3) 0.2145(3) 0.90395(5) 0.0229(4) Uani 1 1 d . . .
N3 N 0.1172(2) -0.0153(2) 0.87938(5) 0.0221(4) Uani 1 1 d . . .
N4 N -0.0365(3) 0.2663(3) 0.85493(6) 0.0288(5) Uani 1 1 d . . .
N5 N 0.1371(3) 0.1507(3) 0.81759(5) 0.0250(5) Uani 1 1 d . . .
N6 N 0.3893(3) 0.0907(2) 0.84831(5) 0.0234(4) Uani 1 1 d . . .
N7 N 0.8477(3) -0.6578(4) 0.98120(6) 0.0411(7) Uani 1 1 d . . .
F1 F 0.5730(3) -0.3018(2) 0.96129(5) 0.0476(5) Uani 1 1 d . . .
F2 F 0.5944(3) -0.0614(3) 0.97345(5) 0.0526(6) Uani 1 1 d . . .
F3 F 0.7121(3) -0.0194(3) 0.93142(5) 0.0677(8) Uani 1 1 d . . .
F4 F 0.6909(2) -0.2608(3) 0.91980(5) 0.0492(5) Uani 1 1 d . . .
F5 F 0.4836(2) -0.1302(2) 0.92841(5) 0.0483(5) Uani 1 1 d . . .
F6 F 0.8016(3) -0.1898(3) 0.96452(5) 0.0554(6) Uani 1 1 d . . .
F7 F -0.0156(5) 0.5141(3) 0.77082(7) 0.0978(13) Uani 1 1 d . . .
F8 F -0.2259(3) 0.6447(5) 0.77971(7) 0.0932(12) Uani 1 1 d . . .
F9 F -0.0738(4) 0.8380(3) 0.79198(7) 0.0805(10) Uani 1 1 d . . .
F10 F 0.1265(3) 0.7063(4) 0.78252(6) 0.0705(8) Uani 1 1 d . . .
F11 F -0.0585(3) 0.7278(3) 0.74685(5) 0.0662(7) Uani 1 1 d . . .
F12 F -0.0390(3) 0.6213(3) 0.81449(5) 0.0553(6) Uani 1 1 d . . .
P1 P 0.64310(9) -0.15876(9) 0.946446(18) 0.03210(18) Uani 1 1 d . . .
P2 P -0.05109(10) 0.67541(9) 0.780414(18) 0.03257(18) Uani 1 1 d . . .
Ni1 Ni 0.18470(4) 0.18353(4) 0.860904(7) 0.01943(10) Uani 1 1 d . . .
O1 O 0.9886(4) -0.5868(3) 0.94370(7) 0.0606(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 122.9(3) . . ?
N2 C6 C7 120.8(3) . . ?
N2 C6 C5 113.2(2) . . ?
C7 C6 C5 126.0(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.7(3) . . ?
N2 C10 C11 113.3(2) . . ?
C9 C10 C11 126.0(3) . . ?
N3 C11 C12 121.5(3) . . ?
N3 C11 C10 115.0(2) . . ?
C12 C11 C10 123.5(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.8(3) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 C17 122.0(4) . . ?
N4 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.1(4) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
N4 C20 C19 121.2(3) . . ?
N4 C20 C21 115.0(3) . . ?
C19 C20 C21 123.8(3) . . ?
N5 C21 C22 120.4(3) . . ?
N5 C21 C20 113.7(3) . . ?
C22 C21 C20 125.9(3) . . ?
C23 C22 C21 117.9(4) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 118.0(4) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
N5 C25 C24 120.5(3) . . ?
N5 C25 C26 113.5(2) . . ?
C24 C25 C26 126.0(3) . . ?
N6 C26 C27 121.3(3) . . ?
N6 C26 C25 115.0(3) . . ?
C27 C26 C25 123.7(3) . . ?
C26 C27 C28 118.8(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 118.0(3) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
N6 C30 C29 122.8(3) . . ?
N6 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
O1 C31 N7 125.8(4) . . ?
O1 C31 H31 117.1 . . ?
N7 C31 H31 117.1 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Ni1 127.6(2) . . ?
C5 N1 Ni1 113.58(19) . . ?
C6 N2 C10 121.4(2) . . ?
C6 N2 Ni1 119.1(2) . . ?
C10 N2 Ni1 119.10(19) . . ?
C15 N3 C11 118.6(2) . . ?
C15 N3 Ni1 127.41(19) . . ?
C11 N3 Ni1 113.96(18) . . ?
C16 N4 C20 119.6(3) . . ?
C16 N4 Ni1 126.3(2) . . ?
C20 N4 Ni1 113.8(2) . . ?
C25 N5 C21 121.8(3) . . ?
C25 N5 Ni1 119.4(2) . . ?
C21 N5 Ni1 118.8(2) . . ?
C30 N6 C26 119.2(2) . . ?
C30 N6 Ni1 127.17(19) . . ?
C26 N6 Ni1 113.62(19) . . ?
C31 N7 C33 121.6(4) . . ?
C31 N7 C32 120.2(3) . . ?
C33 N7 C32 118.0(4) . . ?
F3 P1 F2 90.88(15) . . ?
F3 P1 F6 90.35(15) . . ?
F2 P1 F6 89.36(13) . . ?
F3 P1 F5 90.44(14) . . ?
F2 P1 F5 90.93(12) . . ?
F6 P1 F5 179.16(15) . . ?
F3 P1 F4 90.75(14) . . ?
F2 P1 F4 178.34(15) . . ?
F6 P1 F4 90.35(13) . . ?
F5 P1 F4 89.34(12) . . ?
F3 P1 F1 179.17(14) . . ?
F2 P1 F1 89.92(13) . . ?
F6 P1 F1 89.86(14) . . ?
F5 P1 F1 89.35(13) . . ?
F4 P1 F1 88.45(13) . . ?
F7 P2 F8 92.6(2) . . ?
F7 P2 F11 90.82(16) . . ?
F8 P2 F11 93.80(16) . . ?
F7 P2 F9 175.0(2) . . ?
F8 P2 F9 91.4(2) . . ?
F11 P2 F9 91.97(16) . . ?
F7 P2 F10 87.9(2) . . ?
F8 P2 F10 177.74(16) . . ?
F11 P2 F10 88.38(15) . . ?
F9 P2 F10 87.98(19) . . ?
F7 P2 F12 88.56(15) . . ?
F8 P2 F12 87.57(15) . . ?
F11 P2 F12 178.52(16) . . ?
F9 P2 F12 88.54(15) . . ?
F10 P2 F12 90.25(14) . . ?
N5 Ni1 N2 176.72(10) . . ?
N5 Ni1 N4 78.61(10) . . ?
N2 Ni1 N4 104.55(10) . . ?
N5 Ni1 N3 102.34(9) . . ?
N2 Ni1 N3 78.45(9) . . ?
N4 Ni1 N3 93.98(9) . . ?
N5 Ni1 N1 100.87(9) . . ?
N2 Ni1 N1 78.41(10) . . ?
N4 Ni1 N1 90.12(9) . . ?
N3 Ni1 N1 156.79(9) . . ?
N5 Ni1 N6 78.37(10) . . ?
N2 Ni1 N6 98.45(9) . . ?
N4 Ni1 N6 156.94(10) . . ?
N3 Ni1 N6 92.12(9) . . ?
N1 Ni1 N6 92.97(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.337(4) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.352(4) . ?
C5 C6 1.485(4) . ?
C6 N2 1.337(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.387(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.342(4) . ?
C10 C11 1.486(4) . ?
C11 N3 1.353(3) . ?
C11 C12 1.392(4) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 N3 1.333(4) . ?
C15 H15 0.9500 . ?
C16 N4 1.341(4) . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(4) . ?
C19 H19 0.9500 . ?
C20 N4 1.352(4) . ?
C20 C21 1.478(5) . ?
C21 N5 1.345(4) . ?
C21 C22 1.394(5) . ?
C22 C23 1.377(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 N5 1.344(4) . ?
C25 C26 1.487(4) . ?
C26 N6 1.354(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 N6 1.341(4) . ?
C30 H30 0.9500 . ?
C31 O1 1.224(5) . ?
C31 N7 1.328(5) . ?
C31 H31 0.9500 . ?
C32 N7 1.452(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N7 1.448(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N1 Ni1 2.106(2) . ?
N2 Ni1 1.991(2) . ?
N3 Ni1 2.102(2) . ?
N4 Ni1 2.100(2) . ?
N5 Ni1 1.987(2) . ?
N6 Ni1 2.119(2) . ?
F1 P1 1.612(2) . ?
F2 P1 1.592(2) . ?
F3 P1 1.586(2) . ?
F4 P1 1.602(2) . ?
F5 P1 1.598(2) . ?
F6 P1 1.595(2) . ?
F7 P2 1.572(3) . ?
F8 P2 1.574(3) . ?
F9 P2 1.590(3) . ?
F10 P2 1.596(3) . ?
F11 P2 1.583(2) . ?
F12 P2 1.608(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.3(5) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
N1 C5 C6 N2 -3.5(4) . . . . ?
C4 C5 C6 N2 175.9(3) . . . . ?
N1 C5 C6 C7 175.8(3) . . . . ?
C4 C5 C6 C7 -4.8(5) . . . . ?
N2 C6 C7 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 N2 -1.0(5) . . . . ?
C8 C9 C10 C11 177.5(3) . . . . ?
N2 C10 C11 N3 4.1(3) . . . . ?
C9 C10 C11 N3 -174.5(3) . . . . ?
N2 C10 C11 C12 -176.1(3) . . . . ?
C9 C10 C11 C12 5.4(5) . . . . ?
N3 C11 C12 C13 0.6(5) . . . . ?
C10 C11 C12 C13 -179.2(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 N3 0.4(5) . . . . ?
N4 C16 C17 C18 0.6(6) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C18 C19 C20 N4 1.0(5) . . . . ?
C18 C19 C20 C21 -177.1(3) . . . . ?
N4 C20 C21 N5 -2.8(4) . . . . ?
C19 C20 C21 N5 175.3(3) . . . . ?
N4 C20 C21 C22 178.3(3) . . . . ?
C19 C20 C21 C22 -3.5(5) . . . . ?
N5 C21 C22 C23 0.7(5) . . . . ?
C20 C21 C22 C23 179.5(3) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 N5 0.2(5) . . . . ?
C23 C24 C25 C26 -179.2(3) . . . . ?
N5 C25 C26 N6 -1.4(4) . . . . ?
C24 C25 C26 N6 178.1(3) . . . . ?
N5 C25 C26 C27 178.3(3) . . . . ?
C24 C25 C26 C27 -2.3(5) . . . . ?
N6 C26 C27 C28 -0.3(5) . . . . ?
C25 C26 C27 C28 -179.9(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 N6 0.8(5) . . . . ?
C2 C1 N1 C5 1.1(4) . . . . ?
C2 C1 N1 Ni1 -179.7(2) . . . . ?
C4 C5 N1 C1 -0.9(4) . . . . ?
C6 C5 N1 C1 178.6(2) . . . . ?
C4 C5 N1 Ni1 179.8(2) . . . . ?
C6 C5 N1 Ni1 -0.7(3) . . . . ?
C7 C6 N2 C10 -0.3(4) . . . . ?
C5 C6 N2 C10 179.1(2) . . . . ?
C7 C6 N2 Ni1 -172.8(2) . . . . ?
C5 C6 N2 Ni1 6.6(3) . . . . ?
C9 C10 N2 C6 0.9(4) . . . . ?
C11 C10 N2 C6 -177.8(2) . . . . ?
C9 C10 N2 Ni1 173.4(2) . . . . ?
C11 C10 N2 Ni1 -5.3(3) . . . . ?
C14 C15 N3 C11 -0.1(4) . . . . ?
C14 C15 N3 Ni1 -179.3(2) . . . . ?
C12 C11 N3 C15 -0.4(4) . . . . ?
C10 C11 N3 C15 179.4(2) . . . . ?
C12 C11 N3 Ni1 178.9(2) . . . . ?
C10 C11 N3 Ni1 -1.3(3) . . . . ?
C17 C16 N4 C20 -0.6(5) . . . . ?
C17 C16 N4 Ni1 173.3(3) . . . . ?
C19 C20 N4 C16 -0.3(4) . . . . ?
C21 C20 N4 C16 178.0(3) . . . . ?
C19 C20 N4 Ni1 -174.8(2) . . . . ?
C21 C20 N4 Ni1 3.4(3) . . . . ?
C24 C25 N5 C21 -0.6(4) . . . . ?
C26 C25 N5 C21 178.9(2) . . . . ?
C24 C25 N5 Ni1 179.8(2) . . . . ?
C26 C25 N5 Ni1 -0.7(3) . . . . ?
C22 C21 N5 C25 0.1(4) . . . . ?
C20 C21 N5 C25 -178.7(2) . . . . ?
C22 C21 N5 Ni1 179.7(2) . . . . ?
C20 C21 N5 Ni1 0.8(3) . . . . ?
C29 C30 N6 C26 -0.9(4) . . . . ?
C29 C30 N6 Ni1 176.4(2) . . . . ?
C27 C26 N6 C30 0.7(4) . . . . ?
C25 C26 N6 C30 -179.7(2) . . . . ?
C27 C26 N6 Ni1 -177.0(2) . . . . ?
C25 C26 N6 Ni1 2.6(3) . . . . ?
O1 C31 N7 C33 177.2(5) . . . . ?
O1 C31 N7 C32 1.5(7) . . . . ?
C25 N5 Ni1 N4 -179.7(2) . . . . ?
C21 N5 Ni1 N4 0.7(2) . . . . ?
C25 N5 Ni1 N3 -88.1(2) . . . . ?
C21 N5 Ni1 N3 92.4(2) . . . . ?
C25 N5 Ni1 N1 92.4(2) . . . . ?
C21 N5 Ni1 N1 -87.2(2) . . . . ?
C25 N5 Ni1 N6 1.6(2) . . . . ?
C21 N5 Ni1 N6 -178.0(2) . . . . ?
C6 N2 Ni1 N4 -92.5(2) . . . . ?
C10 N2 Ni1 N4 94.8(2) . . . . ?
C6 N2 Ni1 N3 176.3(2) . . . . ?
C10 N2 Ni1 N3 3.6(2) . . . . ?
C6 N2 Ni1 N1 -5.5(2) . . . . ?
C10 N2 Ni1 N1 -178.1(2) . . . . ?
C6 N2 Ni1 N6 85.9(2) . . . . ?
C10 N2 Ni1 N6 -86.8(2) . . . . ?
C16 N4 Ni1 N5 -176.4(3) . . . . ?
C20 N4 Ni1 N5 -2.3(2) . . . . ?
C16 N4 Ni1 N2 2.7(3) . . . . ?
C20 N4 Ni1 N2 176.8(2) . . . . ?
C16 N4 Ni1 N3 81.8(3) . . . . ?
C20 N4 Ni1 N3 -104.1(2) . . . . ?
C16 N4 Ni1 N1 -75.4(3) . . . . ?
C20 N4 Ni1 N1 98.8(2) . . . . ?
C16 N4 Ni1 N6 -173.3(2) . . . . ?
C20 N4 Ni1 N6 0.8(4) . . . . ?
C15 N3 Ni1 N5 -5.1(2) . . . . ?
C11 N3 Ni1 N5 175.66(18) . . . . ?
C15 N3 Ni1 N2 178.1(2) . . . . ?
C11 N3 Ni1 N2 -1.08(18) . . . . ?
C15 N3 Ni1 N4 74.1(2) . . . . ?
C11 N3 Ni1 N4 -105.14(19) . . . . ?
C15 N3 Ni1 N1 173.8(2) . . . . ?
C11 N3 Ni1 N1 -5.5(3) . . . . ?
C15 N3 Ni1 N6 -83.7(2) . . . . ?
C11 N3 Ni1 N6 97.11(19) . . . . ?
C1 N1 Ni1 N5 7.2(2) . . . . ?
C5 N1 Ni1 N5 -173.62(19) . . . . ?
C1 N1 Ni1 N2 -176.1(2) . . . . ?
C5 N1 Ni1 N2 3.12(18) . . . . ?
C1 N1 Ni1 N4 -71.3(2) . . . . ?
C5 N1 Ni1 N4 107.96(19) . . . . ?
C1 N1 Ni1 N3 -171.7(2) . . . . ?
C5 N1 Ni1 N3 7.5(3) . . . . ?
C1 N1 Ni1 N6 85.9(2) . . . . ?
C5 N1 Ni1 N6 -94.90(19) . . . . ?
C30 N6 Ni1 N5 -179.7(2) . . . . ?
C26 N6 Ni1 N5 -2.26(19) . . . . ?
C30 N6 Ni1 N2 1.1(2) . . . . ?
C26 N6 Ni1 N2 178.53(19) . . . . ?
C30 N6 Ni1 N4 177.1(2) . . . . ?
C26 N6 Ni1 N4 -5.4(4) . . . . ?
C30 N6 Ni1 N3 -77.6(2) . . . . ?
C26 N6 Ni1 N3 99.90(19) . . . . ?
C30 N6 Ni1 N1 79.8(2) . . . . ?
C26 N6 Ni1 N1 -102.75(19) . . . . ?
